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CHEMBRIDGE-ZINC04989017

 MMsINC code: MMs00821135
Type: Tautomer
Formula: C17H30N2
SMILES:   N(CC=1C2CC(CC=1)C2(C)C)(C)C1CCN(CC1)C
InChI:   InChI=1/C17H30N2/c1-17(2)14-6-5-13(16(17)11-14)12-19(4)15-7-9-18(3)10-8-15/h5,14-16H,6-12H2,1-4H3/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.441 g/mol  logS: -3.1543  SlogP: 3.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813175  Sterimol/B1: 2.52957  Sterimol/B2: 3.12125  Sterimol/B3: 4.63964
  Sterimol/B4: 5.26506  Sterimol/L: 15.8212 
 
 Surface and Volume Properties
  Accessible surface: 522.756  Positive charged surface: 397.136  Negative charged surface: 64.1751  Volume: 295.5
  Hydrophobic surface: 471.957  Hydrophilic surface: 50.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00821134
CHEMBRIDGE-ZINC04989017